Molecule

ID:79533

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁ClN₂O₆
Molecular Mass
348.77934
Exact Mass
348.10881408
Charge
0
InChI
InChI=1S/C14H20N2O6.ClH/c1-7(18)16-11-13(20)12(19)10(6-17)22-14(11)21-9-4-2-8(15)3-5-9;/h2-5,10-14,17,19-20H,6,15H2,1H3,(H,16,18);1H/t10?,11-,12-,13+,14-;/m0./s1
InChIKey
BQRLCGHUXCBVAO-GMXYEGPJSA-N
Canonic Smiles
OCC1O[C@H](Oc2ccc(cc2)N)[C@H]([C@H]([C@H]1O)O)NC(=O)C.Cl
Isomeric Smiles
Cl.CC(=O)N[C@H]1[C@@H](O)[C@@H](O)C(CO)O[C@@H]1Oc1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
12.266892
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-1.7827965
LogD (pH = 7.4)
-1.7162726
Log P
-1.7153487
Molar Refractivity
75.985
Polarizability
30.045935
Polar Surface Area
134.27
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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